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All results from a given calculation for NaOH (sodium hydroxide)

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-237.302128
Energy at 298.15K-237.303454
Nuclear repulsion energy30.774900
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 4229 3824 0.72      
2 Σ 609 551 73.31      
3 Π 303 274 164.00      
3 Π 303 274 164.00      

Unscaled Zero Point Vibrational Energy (zpe) 2722.1 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 2461.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/6-311G*
B
0.43106

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -1.011
Na2 0.000 0.000 0.912
H3 0.000 0.000 -1.946

Atom - Atom Distances (Å)
  O1 Na2 H3
O11.92360.9346
Na21.92362.8582
H30.93462.8582

picture of sodium hydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Na2 O1 H3 180.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -1.107 -1.458   -1.473
2 Na 0.749 0.926   0.933
3 H 0.358 0.532   0.540


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 6.227 6.227
CHELPG        
AIM        
ESP 0.000 0.000 6.197 6.197


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.860 0.000 0.000
y 0.000 -11.860 0.000
z 0.000 0.000 -5.204
Traceless
 xyz
x -3.328 0.000 0.000
y 0.000 -3.328 0.000
z 0.000 0.000 6.655
Polar
3z2-r213.310
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.428 0.000 0.000
y 0.000 1.428 0.000
z 0.000 0.000 2.197


<r2> (average value of r2) Å2
<r2> 27.145
(<r2>)1/2 5.210